============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 10.680 5.644 -5.674 -99.200 -91.000 HIS 11 0.900 24.751 2.440 3.420 -99.200 -91.000 TYR 19 0.840 24.594 15.652 -7.464 -99.200 -91.000 HIS 37 0.900 31.280 9.020 -1.918 -99.200 -91.000 HIS 40 0.900 34.447 12.442 -2.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dq5A12 SER 168 HA -0.02 -0.02 0.18 -0.75 4.49 3.87 2dq5A12 SER 168 HB2 -0.03 0.00 0.04 -0.04 3.95 3.93 2dq5A12 SER 168 HB3 -0.03 -0.10 0.09 -0.04 3.93 3.86 2dq5A12 HIS 169 H 0.07 0.09 0.07 -0.55 8.41 8.10 2dq5A12 HIS 169 HA -0.00 0.03 0.41 -0.75 4.63 4.32 2dq5A12 HIS 169 HB2 -0.00 0.02 0.14 -0.04 3.26 3.38 2dq5A12 HIS 169 HB3 -0.00 -0.08 -0.07 -0.04 3.20 3.00 2dq5A12 HIS 169 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.94 2dq5A12 HIS 169 HE1 0.00 0.11 0.11 -0.04 7.75 7.93 2dq5A12 ILE 170 H 0.18 0.16 -0.01 -0.55 8.25 8.03 2dq5A12 ILE 170 HA 0.05 0.15 0.79 -0.75 4.18 4.42 2dq5A12 ILE 170 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 2dq5A12 ILE 170 HG12 0.03 0.13 0.03 -0.04 1.49 1.64 2dq5A12 ILE 170 HG13 0.05 -0.00 0.12 -0.04 1.21 1.34 2dq5A12 ILE 170 HG23 0.02 0.05 -0.20 -0.04 0.93 0.75 2dq5A12 ILE 170 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 2dq5A12 ARG 171 H 0.02 0.12 -0.13 -0.55 8.46 7.91 2dq5A12 ARG 171 HA -0.03 -0.07 0.33 -0.75 4.34 3.82 2dq5A12 ARG 171 HB2 0.01 0.25 0.24 -0.04 1.90 2.36 2dq5A12 ARG 171 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.76 2dq5A12 ARG 171 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.56 2dq5A12 ARG 171 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.44 2dq5A12 ARG 171 HD2 0.01 0.13 -0.39 -0.04 3.22 2.93 2dq5A12 ARG 171 HD3 0.00 0.00 -0.08 -0.04 3.22 3.11 2dq5A12 GLY 172 H -0.07 0.05 -0.08 -0.55 8.43 7.78 2dq5A12 GLY 172 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2dq5A12 GLY 172 HA3 0.05 0.20 0.52 -0.51 4.01 4.27 2dq5A12 LEU 173 H -0.04 0.16 0.04 -0.55 8.37 7.98 2dq5A12 LEU 173 HA -0.08 0.20 0.96 -0.75 4.35 4.67 2dq5A12 LEU 173 HB2 -0.09 -0.09 0.09 -0.04 1.64 1.51 2dq5A12 LEU 173 HB3 -0.04 0.07 0.06 -0.04 1.64 1.68 2dq5A12 LEU 173 HG -0.10 -0.01 -0.01 -0.04 1.64 1.48 2dq5A12 LEU 173 HD13 -0.04 0.02 -0.00 -0.04 0.93 0.86 2dq5A12 LEU 173 HD23 -0.40 -0.03 -0.14 -0.04 0.89 0.28 2dq5A12 MET 174 H 0.05 0.20 0.07 -0.55 8.47 8.24 2dq5A12 MET 174 HA 0.03 -0.24 0.41 -0.75 4.52 3.97 2dq5A12 MET 174 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 2dq5A12 MET 174 HB3 0.05 0.12 -0.02 -0.04 2.03 2.14 2dq5A12 MET 174 HG2 0.04 -0.03 -0.18 -0.04 2.63 2.42 2dq5A12 MET 174 HG3 0.05 -0.12 0.01 -0.04 2.56 2.45 2dq5A12 MET 174 HE3 0.06 0.00 0.00 -0.04 2.10 2.13 2dq5A12 CYS 175 H 0.05 0.29 0.16 -0.55 8.50 8.45 2dq5A12 CYS 175 HA 0.05 0.08 0.32 -0.75 4.58 4.28 2dq5A12 CYS 175 HB2 0.09 0.13 0.17 -0.04 2.97 3.32 2dq5A12 CYS 175 HB3 0.21 -0.22 -0.07 -0.04 2.97 2.85 2dq5A12 LEU 176 H 0.06 0.05 0.12 -0.55 8.37 8.06 2dq5A12 LEU 176 HA 0.02 0.23 0.49 -0.75 4.35 4.33 2dq5A12 LEU 176 HB2 0.03 -0.09 0.17 -0.04 1.64 1.70 2dq5A12 LEU 176 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 2dq5A12 LEU 176 HG 0.01 0.06 0.03 -0.04 1.64 1.69 2dq5A12 LEU 176 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 2dq5A12 LEU 176 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2dq5A12 GLU 177 H 0.01 -0.03 0.02 -0.55 8.60 8.05 2dq5A12 GLU 177 HA -0.08 0.23 0.61 -0.75 4.29 4.30 2dq5A12 GLU 177 HB2 -0.10 0.01 0.08 -0.04 2.09 2.03 2dq5A12 GLU 177 HB3 -0.49 -0.06 0.02 -0.04 1.99 1.42 2dq5A12 GLU 177 HG2 -0.28 0.00 -0.08 -0.04 2.34 1.94 2dq5A12 GLU 177 HG3 -0.12 0.06 0.05 -0.04 2.34 2.29 2dq5A12 HIS 178 H 0.03 -0.05 -0.19 -0.55 8.41 7.65 2dq5A12 HIS 178 HA 0.01 0.21 0.58 -0.75 4.63 4.68 2dq5A12 HIS 178 HB2 0.01 -0.04 0.15 -0.04 3.26 3.35 2dq5A12 HIS 178 HB3 0.01 0.07 0.03 -0.04 3.20 3.27 2dq5A12 HIS 178 HD2 0.01 0.10 -0.07 -0.04 6.97 6.97 2dq5A12 HIS 178 HE1 0.02 0.03 -0.08 -0.04 7.75 7.69 2dq5A12 GLU 179 H 0.02 0.51 -0.48 -0.55 8.60 8.09 2dq5A12 GLU 179 HA 0.04 0.20 0.18 -0.75 4.29 3.95 2dq5A12 GLU 179 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.04 2dq5A12 GLU 179 HB3 0.02 0.13 0.01 -0.04 1.99 2.10 2dq5A12 GLU 179 HG2 0.00 0.13 0.05 -0.04 2.34 2.48 2dq5A12 GLU 179 HG3 0.02 -0.09 -0.05 -0.04 2.34 2.17 2dq5A12 ASP 180 H 0.05 0.05 -0.53 -0.55 8.40 7.42 2dq5A12 ASP 180 HA 0.03 0.19 0.63 -0.75 4.63 4.73 2dq5A12 ASP 180 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 2dq5A12 ASP 180 HB3 0.03 0.02 0.18 -0.04 2.70 2.89 2dq5A12 GLU 181 H 0.06 0.41 -0.77 -0.55 8.60 7.75 2dq5A12 GLU 181 HA 0.02 0.12 0.66 -0.75 4.29 4.34 2dq5A12 GLU 181 HB2 0.09 -0.06 -0.25 -0.04 2.09 1.84 2dq5A12 GLU 181 HB3 0.02 -0.17 0.13 -0.04 1.99 1.93 2dq5A12 GLU 181 HG2 0.00 0.14 0.12 -0.04 2.34 2.56 2dq5A12 GLU 181 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 2dq5A12 LYS 182 H 0.02 0.18 0.04 -0.55 8.42 8.11 2dq5A12 LYS 182 HA 0.03 -0.05 0.44 -0.75 4.32 3.98 2dq5A12 LYS 182 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2dq5A12 LYS 182 HB3 0.02 0.09 0.07 -0.04 1.79 1.92 2dq5A12 LYS 182 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.38 2dq5A12 LYS 182 HG3 0.04 -0.01 0.00 -0.04 1.46 1.45 2dq5A12 LYS 182 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2dq5A12 LYS 182 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2dq5A12 LYS 182 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.85 2dq5A12 LYS 182 HE3 0.03 0.05 0.02 -0.04 2.99 3.05 2dq5A12 VAL 183 H 0.02 0.07 0.11 -0.55 8.24 7.89 2dq5A12 VAL 183 HA 0.00 -0.17 0.39 -0.75 4.13 3.59 2dq5A12 VAL 183 HB 0.01 0.05 0.01 -0.04 2.12 2.16 2dq5A12 VAL 183 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 2dq5A12 VAL 183 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 2dq5A12 ASN 184 H 0.00 0.09 0.34 -0.55 8.53 8.42 2dq5A12 ASN 184 HA 0.01 0.27 0.96 -0.75 4.76 5.25 2dq5A12 ASN 184 HB2 -0.01 -0.19 0.07 -0.04 2.88 2.71 2dq5A12 ASN 184 HB3 0.00 0.03 -0.05 -0.04 2.79 2.74 2dq5A12 ASN 184 HD21 -0.01 -0.12 0.00 -0.04 7.03 6.86 2dq5A12 ASN 184 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 2dq5A12 MET 185 H 0.01 0.22 0.34 -0.55 8.47 8.49 2dq5A12 MET 185 HA 0.07 0.19 0.52 -0.75 4.52 4.54 2dq5A12 MET 185 HB2 0.02 -0.02 -0.34 -0.04 2.15 1.77 2dq5A12 MET 185 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.94 2dq5A12 MET 185 HG2 0.04 -0.22 -0.17 -0.04 2.63 2.24 2dq5A12 MET 185 HG3 0.09 0.02 0.22 -0.04 2.56 2.86 2dq5A12 MET 185 HE3 0.04 -0.01 0.17 -0.04 2.10 2.26 2dq5A12 TYR 186 H 0.15 0.19 0.20 -0.55 8.29 8.28 2dq5A12 TYR 186 HA -0.04 0.03 0.98 -0.75 4.56 4.77 2dq5A12 TYR 186 HB2 -0.03 -0.01 -0.14 -0.04 3.06 2.84 2dq5A12 TYR 186 HB3 -0.02 0.01 -0.13 -0.04 2.98 2.80 2dq5A12 TYR 186 HD2 -0.02 -0.03 -0.19 -0.04 7.15 6.87 2dq5A12 TYR 186 HE2 -0.01 0.06 -0.09 -0.04 6.85 6.76 2dq5A12 CYS 187 H -0.11 0.61 0.10 -0.55 8.50 8.55 2dq5A12 CYS 187 HA -0.25 0.24 0.69 -0.75 4.58 4.50 2dq5A12 CYS 187 HB2 -0.17 0.27 0.21 -0.04 2.97 3.24 2dq5A12 CYS 187 HB3 -0.08 -0.26 0.11 -0.04 2.97 2.71 2dq5A12 VAL 188 H -0.43 0.46 0.34 -0.55 8.24 8.07 2dq5A12 VAL 188 HA -0.41 0.10 0.42 -0.75 4.13 3.49 2dq5A12 VAL 188 HB -0.17 -0.01 -0.11 -0.04 2.12 1.79 2dq5A12 VAL 188 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 2dq5A12 VAL 188 HG23 -0.43 0.05 -0.23 -0.04 0.95 0.30 2dq5A12 THR 189 H -0.15 0.18 -0.03 -0.55 8.28 7.73 2dq5A12 THR 189 HA -0.07 0.15 0.43 -0.75 4.39 4.14 2dq5A12 THR 189 HB -0.21 0.09 -0.02 -0.04 4.32 4.14 2dq5A12 THR 189 HG23 -0.10 0.02 0.06 -0.04 1.22 1.17 2dq5A12 ASP 190 H -0.08 0.00 -0.12 -0.55 8.40 7.66 2dq5A12 ASP 190 HA -0.02 0.21 0.63 -0.75 4.63 4.69 2dq5A12 ASP 190 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.65 2dq5A12 ASP 190 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 2dq5A12 ASP 191 H -0.03 -0.03 -0.68 -0.55 8.40 7.12 2dq5A12 ASP 191 HA 0.24 0.05 0.29 -0.75 4.63 4.46 2dq5A12 ASP 191 HB2 0.07 0.06 -0.23 -0.04 2.71 2.57 2dq5A12 ASP 191 HB3 0.06 0.11 0.15 -0.04 2.70 2.98 2dq5A12 GLN 192 H 0.04 0.29 -0.02 -0.55 8.47 8.23 2dq5A12 GLN 192 HA 0.07 0.12 0.79 -0.75 4.36 4.59 2dq5A12 GLN 192 HB2 0.03 0.18 -0.22 -0.04 2.15 2.11 2dq5A12 GLN 192 HB3 -0.02 -0.11 -0.01 -0.04 2.02 1.83 2dq5A12 GLN 192 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.26 2dq5A12 GLN 192 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2dq5A12 GLN 192 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 2dq5A12 GLN 192 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 2dq5A12 LEU 193 H 0.06 0.17 0.12 -0.55 8.37 8.17 2dq5A12 LEU 193 HA 0.12 -0.04 0.53 -0.75 4.35 4.22 2dq5A12 LEU 193 HB2 0.02 0.02 0.16 -0.04 1.64 1.80 2dq5A12 LEU 193 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 2dq5A12 LEU 193 HG 0.07 -0.02 -0.01 -0.04 1.64 1.63 2dq5A12 LEU 193 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 2dq5A12 LEU 193 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 2dq5A12 ILE 194 H 0.01 0.65 0.49 -0.55 8.25 8.86 2dq5A12 ILE 194 HA -0.04 0.01 0.70 -0.75 4.18 4.10 2dq5A12 ILE 194 HB -0.08 0.02 -0.00 -0.04 1.89 1.79 2dq5A12 ILE 194 HG12 -0.16 -0.00 -0.05 -0.04 1.49 1.24 2dq5A12 ILE 194 HG13 -0.05 0.03 -0.05 -0.04 1.21 1.09 2dq5A12 ILE 194 HG23 -0.49 0.04 -0.03 -0.04 0.93 0.41 2dq5A12 ILE 194 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.63 2dq5A12 CYS 195 H -0.02 0.07 0.19 -0.55 8.50 8.18 2dq5A12 CYS 195 HA -0.02 0.02 0.94 -0.75 4.58 4.77 2dq5A12 CYS 195 HB2 -0.05 0.13 0.07 -0.04 2.97 3.09 2dq5A12 CYS 195 HB3 -0.01 0.09 0.09 -0.04 2.97 3.10 2dq5A12 ALA 196 H -0.05 0.30 0.15 -0.55 8.40 8.25 2dq5A12 ALA 196 HA -0.03 0.19 0.48 -0.75 4.34 4.23 2dq5A12 ALA 196 HB3 -0.03 0.06 0.07 -0.04 1.41 1.47 2dq5A12 LEU 197 H -0.16 0.11 -0.05 -0.55 8.37 7.73 2dq5A12 LEU 197 HA -0.11 0.19 0.41 -0.75 4.35 4.08 2dq5A12 LEU 197 HB2 -0.39 -0.01 0.10 -0.04 1.64 1.31 2dq5A12 LEU 197 HB3 -0.96 0.01 -0.08 -0.04 1.64 0.57 2dq5A12 LEU 197 HG -0.08 0.05 0.04 -0.04 1.64 1.61 2dq5A12 LEU 197 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2dq5A12 LEU 197 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 2dq5A12 CYS 198 H -0.14 0.10 -0.57 -0.55 8.50 7.35 2dq5A12 CYS 198 HA 0.02 0.11 0.60 -0.75 4.58 4.56 2dq5A12 CYS 198 HB2 0.01 0.07 0.11 -0.04 2.97 3.11 2dq5A12 CYS 198 HB3 0.19 0.05 0.05 -0.04 2.97 3.21 2dq5A12 LYS 199 H -0.03 0.19 -0.32 -0.55 8.42 7.71 2dq5A12 LYS 199 HA 0.01 -0.03 0.09 -0.75 4.32 3.64 2dq5A12 LYS 199 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 2dq5A12 LYS 199 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 2dq5A12 LYS 199 HG2 0.03 0.15 -0.09 -0.04 1.46 1.51 2dq5A12 LYS 199 HG3 -0.01 0.08 -0.06 -0.04 1.46 1.43 2dq5A12 LYS 199 HD2 -0.00 0.08 0.01 -0.04 1.69 1.73 2dq5A12 LYS 199 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.48 2dq5A12 LYS 199 HE2 -0.01 -0.09 -0.15 -0.04 2.99 2.70 2dq5A12 LYS 199 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2dq5A12 LEU 200 H -0.03 -0.04 -0.60 -0.55 8.37 7.15 2dq5A12 LEU 200 HA -0.02 0.21 0.78 -0.75 4.35 4.57 2dq5A12 LEU 200 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 2dq5A12 LEU 200 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.55 2dq5A12 LEU 200 HG -0.01 0.03 0.00 -0.04 1.64 1.62 2dq5A12 LEU 200 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2dq5A12 LEU 200 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2dq5A12 VAL 201 H -0.02 0.34 0.03 -0.55 8.24 8.03 2dq5A12 VAL 201 HA 0.00 0.15 0.72 -0.75 4.13 4.24 2dq5A12 VAL 201 HB 0.05 0.01 0.19 -0.04 2.12 2.33 2dq5A12 VAL 201 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 2dq5A12 VAL 201 HG23 0.02 -0.02 0.04 -0.04 0.95 0.96 2dq5A12 GLY 202 H 0.01 -0.07 0.09 -0.55 8.43 7.92 2dq5A12 GLY 202 HA2 -0.01 0.08 0.44 -0.51 4.01 4.01 2dq5A12 GLY 202 HA3 0.01 -0.13 0.49 -0.51 4.01 3.88 2dq5A12 ARG 203 H -0.28 0.06 0.12 -0.55 8.46 7.81 2dq5A12 ARG 203 HA -0.17 0.30 0.82 -0.75 4.34 4.54 2dq5A12 ARG 203 HB2 -0.22 -0.03 0.02 -0.04 1.90 1.64 2dq5A12 ARG 203 HB3 -0.31 -0.03 0.16 -0.04 1.80 1.58 2dq5A12 ARG 203 HG2 -0.12 -0.03 0.09 -0.04 1.67 1.56 2dq5A12 ARG 203 HG3 -0.10 0.18 -0.02 -0.04 1.67 1.68 2dq5A12 ARG 203 HD2 -0.06 0.05 -0.02 -0.04 3.22 3.14 2dq5A12 ARG 203 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.04 2dq5A12 HIS 204 H -0.16 0.30 -0.12 -0.55 8.41 7.88 2dq5A12 HIS 204 HA -0.63 0.15 0.69 -0.75 4.63 4.09 2dq5A12 HIS 204 HB2 -0.06 -0.01 -0.10 -0.04 3.26 3.05 2dq5A12 HIS 204 HB3 -0.02 0.00 0.09 -0.04 3.20 3.23 2dq5A12 HIS 204 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.87 2dq5A12 HIS 204 HE1 0.13 0.05 -0.03 -0.04 7.75 7.86 2dq5A12 ARG 205 H -0.19 0.17 -0.66 -0.55 8.46 7.23 2dq5A12 ARG 205 HA -0.02 0.17 0.75 -0.75 4.34 4.48 2dq5A12 ARG 205 HB2 -0.05 0.28 0.01 -0.04 1.90 2.11 2dq5A12 ARG 205 HB3 -0.06 -0.08 0.04 -0.04 1.80 1.66 2dq5A12 ARG 205 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.60 2dq5A12 ARG 205 HG3 -0.02 -0.04 -0.15 -0.04 1.67 1.42 2dq5A12 ARG 205 HD2 -0.02 -0.01 0.08 -0.04 3.22 3.23 2dq5A12 ARG 205 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 2dq5A12 ASP 206 H -0.09 0.10 0.03 -0.55 8.40 7.89 2dq5A12 ASP 206 HA 0.01 0.18 0.58 -0.75 4.63 4.65 2dq5A12 ASP 206 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.74 2dq5A12 ASP 206 HB3 0.05 0.00 0.03 -0.04 2.70 2.75 2dq5A12 HIS 207 H 0.04 -0.08 -0.78 -0.55 8.41 7.05 2dq5A12 HIS 207 HA 0.00 0.13 0.48 -0.75 4.63 4.49 2dq5A12 HIS 207 HB2 0.07 0.05 -0.12 -0.04 3.26 3.22 2dq5A12 HIS 207 HB3 0.03 -0.15 0.13 -0.04 3.20 3.17 2dq5A12 HIS 207 HD2 -0.00 0.03 -0.21 -0.04 6.97 6.74 2dq5A12 HIS 207 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 2dq5A12 GLN 208 H 0.02 0.02 0.18 -0.55 8.47 8.14 2dq5A12 GLN 208 HA -0.01 0.29 0.94 -0.75 4.36 4.83 2dq5A12 GLN 208 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.15 2dq5A12 GLN 208 HB3 -0.07 -0.04 0.00 -0.04 2.02 1.87 2dq5A12 GLN 208 HG2 -0.03 0.05 0.07 -0.04 2.40 2.45 2dq5A12 GLN 208 HG3 -0.01 0.10 0.05 -0.04 2.39 2.50 2dq5A12 GLN 208 HE21 -0.00 0.06 -0.03 -0.04 6.97 6.96 2dq5A12 GLN 208 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2dq5A12 VAL 209 H -0.05 0.27 0.20 -0.55 8.24 8.11 2dq5A12 VAL 209 HA -0.29 0.07 1.03 -0.75 4.13 4.19 2dq5A12 VAL 209 HB -0.09 -0.11 0.05 -0.04 2.12 1.92 2dq5A12 VAL 209 HG13 -0.06 0.01 -0.41 -0.04 0.97 0.47 2dq5A12 VAL 209 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 2dq5A12 ALA 210 H -0.08 0.16 0.17 -0.55 8.40 8.11 2dq5A12 ALA 210 HA 0.02 0.23 0.93 -0.75 4.34 4.77 2dq5A12 ALA 210 HB3 0.25 0.01 0.15 -0.04 1.41 1.77 2dq5A12 ALA 211 H 0.01 0.24 -0.06 -0.55 8.40 8.04 2dq5A12 ALA 211 HA 0.02 0.08 0.79 -0.75 4.34 4.48 2dq5A12 ALA 211 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2dq5A12 LEU 212 H 0.02 0.12 0.17 -0.55 8.37 8.13 2dq5A12 LEU 212 HA 0.01 0.04 0.33 -0.75 4.35 3.98 2dq5A12 LEU 212 HB2 0.01 -0.02 -0.48 -0.04 1.64 1.11 2dq5A12 LEU 212 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2dq5A12 LEU 212 HG 0.01 0.02 0.08 -0.04 1.64 1.70 2dq5A12 LEU 212 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2dq5A12 LEU 212 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2dq5A12 SER 213 H 0.01 0.14 0.02 -0.55 8.46 8.09 2dq5A12 SER 213 HA 0.01 0.10 0.52 -0.75 4.49 4.37 2dq5A12 SER 213 HB2 0.01 -0.06 -0.21 -0.04 3.95 3.66 2dq5A12 SER 213 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.89 2dq5A12 GLU 214 H 0.01 0.20 0.01 -0.55 8.60 8.27 2dq5A12 GLU 214 HA 0.01 0.06 0.20 -0.75 4.29 3.80 2dq5A12 GLU 214 HB2 0.01 -0.03 -0.40 -0.04 2.09 1.62 2dq5A12 GLU 214 HB3 0.00 0.07 0.13 -0.04 1.99 2.16 2dq5A12 GLU 214 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 2dq5A12 GLU 214 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30